Physics – Condensed Matter – Materials Science
Scientific paper
2006-02-21
Phys. Rev. B 73, 165408 (2006)
Physics
Condensed Matter
Materials Science
8 pages, 4 figures, high-quality figures available upon request
Scientific paper
10.1103/PhysRevB.73.165408
The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its perylene counterpart, PTCDA, are archetype organic semiconductors investigated experimentally over the past 20 years. We find that the bonding of the molecule to the substrate is highly site-selective, being determined by electron transfer to the LUMO of the molecule and local electrostatic attraction between negatively charged carboxyl oxygens and positively charged silver atoms in [1-10] atomic rows. The adsorption energy in the most stable site is 0.9eV. A similar mechanism is expected to govern the adsorption of PTCDA on Ag(110) as well.
Alkauskas Audrius
Baratoff Alexis
Bruder Christoph
No associations
LandOfFree
Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110): First-principles calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110): First-principles calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110): First-principles calculations will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-454059